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Molecule
Diiodothyronine
CAS: 1041-01-6 · C15H13I2NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1041-01-6
- Molecular Formula
- C15H13I2NO4
- Molecular Mass
- 525.08 g/mol
Identifiers
CAS Registry Number
1041-01-6
SMILES
N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O
InChI Key
ZHSOTLOTTDYIIK-ZDUSSCGKSA-N
InChI
InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1
Names and Synonyms
- Diiodothyronine Common Name
- L-Tyrosine, O-(4-hydroxyphenyl)-3,5-diiodo- Synonym
- Alanine, 3-[4-(p-hydroxyphenoxy)-3,5-diiodophenyl]-, L- Synonym
- O-(4-Hydroxyphenyl)-3,5-diiodo-L-tyrosine Synonym
- 3,5-Diiodo-L-thyronine Synonym
- Diiodothyronine Synonym
- Diiodo-L-thyronine Synonym
- 3,5-Diiodothyronine Synonym
- L-3,5-Diiodothyronine Synonym
- L-T2 Synonym
- L-Diiodothyronine Synonym
- NSC 90469 Synonym
- (2S)-2-Amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid Synonym
- (2S)-2-Amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 525.08 g/mol | CAS Common Chemistry |
| 525.0800000000002 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC1=CC(I)=C(OC2=CC=C(O)C=C2)C(I)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H13I2NO4/c16-11-5-8(7-13(18)15(20)21)6-12(17)14(11)22-10-3-1-9(19)2-4-10/h1-6,13,19H,7,18H2,(H,20,21)/t13-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHSOTLOTTDYIIK-ZDUSSCGKSA-N | CAS Common Chemistry |
| Melting Point | 255 °C | CAS Common Chemistry |
| Name | Diiodothyronine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.78000000000002 Ų | RDKit |
| 92.78 Ų | RDKit | |
| LogP | 3.3481000000000014 | RDKit |
| 3.3481 | RDKit | |
| 3.5 | chempirical lib | |
| Molar Refractivity | 99.37200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 524.8934038959999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 525.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H13I2NO4.
